methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate

C18H14BrN3O5 — CID 169207009

IUPACmethyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc([N+](=O)[O-])cc2C)c1=O
InChIInChI=1S/C18H14BrN3O5/c1-9-7-11(22(25)26)4-6-13(9)21-14-8-10(19)3-5-12(14)16(20)15(17(21)23)18(24)27-2/h3-8H,20H2,1-2H3
InChIKeyFJHSCXBNHBBNOH-UHFFFAOYSA-N
MW432.23 g/mol
LogP3.34
Rot. Bonds3

About methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate

methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate (PubChem CID 169207009) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate
PubChem CID169207009
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Namemethyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc([N+](=O)[O-])cc2C)c1=O
InChIInChI=1S/C18H14BrN3O5/c1-9-7-11(22(25)26)4-6-13(9)21-14-8-10(19)3-5-12(14)16(20)15(17(21)23)18(24)27-2/h3-8H,20H2,1-2H3
InChIKeyFJHSCXBNHBBNOH-UHFFFAOYSA-N
XLogP3.34
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-7-bromo-1-(4-chloro-2-methylphenyl)-2-oxoquinoline-3-carboxylate
CID 169207198
methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
CID 169207070
methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate
CID 169206986
methyl 4-amino-7-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207083
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
CID 169207280
methyl 4-amino-7-bromo-2-oxo-1-quinoxalin-6-ylquinoline-3-carboxylate
CID 169207373
methyl 4-amino-7-bromo-1-(6-chloro-3-pyridinyl)-2-oxoquinoline-3-carboxylate
CID 176819903
methyl 4-amino-7-chloro-1-(2-chlorophenyl)-2-oxoquinoline-3-carboxylate
CID 162518419
methyl 4-amino-1-(6-amino-2-methyl-3-pyridinyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207365
methyl 4-amino-6-nitro-2-oxo-1H-quinoline-3-carboxylate
CID 14663488
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
methyl 4-amino-7-chloro-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207153

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate (CID 169207009) is methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc([N+](=O)[O-])cc2C)c1=O.
What is the InChIKey of methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate?
The InChIKey is FJHSCXBNHBBNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-9-7-11(22(25)26)4-6-13(9)21-14-8-10(19)3-5-12(14)16(20)15(17(21)23)18(24)27-2/h3-8H,20H2,1-2H3.
What are the key properties of methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate?
methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate has a molecular weight of 432.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-bromo-1-(2-methyl-4-nitrophenyl)-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169207009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).